MMsINC Database Search


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MMsINC code: MMs02439987

Type: Neutral
Formula: C₁₅H₁₁ClNO+

SMILES:

ClC(=O)c1c2c([n+](c3c1cccc3)C)cccc2

InChI:

InChI=1/C15H11ClNO/c1-17-12-8-4-2-6-10(12)14(15(16)18)11-7-3-5-9-13(11)17/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9127 kcal/mol

Physical Properties
Molecular Weight: 256.712 g/mol	logS: -4.81587	SlogP: 3.5557	Reactive groups: 1

Topological Properties
Globularity: 0.0262287	Sterimol/B1: 1.969	Sterimol/B2: 2.91078	Sterimol/B3: 3.42908
Sterimol/B4: 8.7143	Sterimol/L: 12.0688

Surface and Volume Properties
Accessible surface: 438.345	Positive charged surface: 203.528	Negative charged surface: 224.993	Volume: 234.375
Hydrophobic surface: 307.763	Hydrophilic surface: 130.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.